8-(Pyrimidin-2-Ylamino)Naphthalene-2-Carboximidamide

Identification

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Name
8-(Pyrimidin-2-Ylamino)Naphthalene-2-Carboximidamide
Accession Number
DB04059  (EXPT03179)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 263.2972
Monoisotopic: 263.117095441
Chemical Formula
C15H13N5
InChI Key
GRQLDCHTDNYVQI-UHFFFAOYSA-N
InChI
InChI=1S/C15H13N5/c16-14(17)11-6-5-10-3-1-4-13(12(10)9-11)20-15-18-7-2-8-19-15/h1-9H,(H3,16,17)(H,18,19,20)
IUPAC Name
8-[(pyrimidin-2-yl)amino]naphthalene-2-carboximidamide
SMILES
NC(=N)C1=CC2=C(C=CC=C2NC2=NC=CC=N2)C=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UUrokinase-type plasminogen activatorNot AvailableHumans
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
448610
PubChem Substance
46506499
ChemSpider
395358
BindingDB
50147086
ChEBI
46311
ChEMBL
CHEMBL103043
HET
UI2
PDB Entries
1sqo

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.04 mg/mLALOGPS
logP1.8ALOGPS
logP1.93ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)12.72ChemAxon
pKa (Strongest Basic)11.25ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area87.68 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity89.28 m3·mol-1ChemAxon
Polarizability28.37 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9887
Blood Brain Barrier+0.8781
Caco-2 permeable-0.5436
P-glycoprotein substrateNon-substrate0.6447
P-glycoprotein inhibitor INon-inhibitor0.942
P-glycoprotein inhibitor IINon-inhibitor0.7588
Renal organic cation transporterNon-inhibitor0.6511
CYP450 2C9 substrateNon-substrate0.8468
CYP450 2D6 substrateNon-substrate0.7282
CYP450 3A4 substrateNon-substrate0.7613
CYP450 1A2 substrateInhibitor0.7505
CYP450 2C9 inhibitorNon-inhibitor0.9753
CYP450 2D6 inhibitorNon-inhibitor0.9649
CYP450 2C19 inhibitorNon-inhibitor0.9613
CYP450 3A4 inhibitorNon-inhibitor0.9352
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9144
Ames testNon AMES toxic0.5814
CarcinogenicityNon-carcinogens0.9263
BiodegradationNot ready biodegradable0.9974
Rat acute toxicity2.7325 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9682
hERG inhibition (predictor II)Non-inhibitor0.8886
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Naphthalenes
Sub Class
Not Available
Direct Parent
Naphthalenes
Alternative Parents
Aminopyrimidines and derivatives / Heteroaromatic compounds / Secondary amines / Carboximidamides / Carboxamidines / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Naphthalene / Aminopyrimidine / Pyrimidine / Heteroaromatic compound / Amidine / Carboxylic acid amidine / Secondary amine / Carboximidamide / Organoheterocyclic compound / Azacycle
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
aminopyrimidine, carboxamidine, naphthalenes (CHEBI:46311)

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
Specifically cleaves the zymogen plasminogen to form the active enzyme plasmin.
Gene Name
PLAU
Uniprot ID
P00749
Uniprot Name
Urokinase-type plasminogen activator
Molecular Weight
48507.09 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on June 04, 2019 05:59